MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03459117

Type: Neutral
Formula: C₁₉H₂₂NO₂S+

SMILES:

S(=O)(=O)(c1cc2c([N+](CC)=C(C)C2(C)C)cc1)c1ccccc1

InChI:

InChI=1/C19H22NO2S/c1-5-20-14(2)19(3,4)17-13-16(11-12-18(17)20)23(21,22)15-9-7-6-8-10-15/h6-13H,5H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1018 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.59667	SlogP: 3.9354	Reactive groups: 0

Topological Properties
Globularity: 0.144815	Sterimol/B1: 2.40353	Sterimol/B2: 3.01161	Sterimol/B3: 5.65411
Sterimol/B4: 7.53463	Sterimol/L: 14.2209

Surface and Volume Properties
Accessible surface: 561.023	Positive charged surface: 318.084	Negative charged surface: 242.939	Volume: 322.25
Hydrophobic surface: 443.249	Hydrophilic surface: 117.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.